N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

C31H39FN4O3 — CID 156906060

IUPACN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESC=CC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1
InChIInChI=1S/C31H39FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-33-29(38)23-11-10-21(19(2)14-23)16-24-15-20(3)34-35-30(24)39/h6-11,14,17,20,24,26-27,34H,1,12-13,15-16,18H2,2-5H3,(H,33,38)(H,35,39)/t20?,24?,26-,27+/m0/s1
InChIKeySVCDGMWHROUCQR-OJPPFFBDSA-N
MW534.68 g/mol
LogP4.38
Rot. Bonds8

About N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906060) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906060
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESC=CC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1
InChIInChI=1S/C31H39FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-33-29(38)23-11-10-21(19(2)14-23)16-24-15-20(3)34-35-30(24)39/h6-11,14,17,20,24,26-27,34H,1,12-13,15-16,18H2,2-5H3,(H,33,38)(H,35,39)/t20?,24?,26-,27+/m0/s1
InChIKeySVCDGMWHROUCQR-OJPPFFBDSA-N
XLogP4.38
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906060) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is C=CC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1.
What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is SVCDGMWHROUCQR-OJPPFFBDSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-6-31(4,5)27-13-12-26(22-8-7-9-25(32)17-22)36(27)28(37)18-33-29(38)23-11-10-21(19(2)14-23)16-24-15-20(3)34-35-30(24)39/h6-11,14,17,20,24,26-27,34H,1,12-13,15-16,18H2,2-5H3,(H,33,38)(H,35,39)/t20?,24?,26-,27+/m0/s1.
What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 534.68 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).